MMsINC Database Search


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MMsINC code: MMs02365429

Type: Neutral
Formula: C₁₁H₁₀N₄O₃S

SMILES:

S=C(NNC(=O)CN1C(=O)c2c(cccc2)C1=O)N

InChI:

InChI=1/C11H10N4O3S/c12-11(19)14-13-8(16)5-15-9(17)6-3-1-2-4-7(6)10(15)18/h1-4H,5H2,(H,13,16)(H3,12,14,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1236 kcal/mol

Physical Properties
Molecular Weight: 278.292 g/mol	logS: -3.1925	SlogP: -0.853	Reactive groups: 0

Topological Properties
Globularity: 0.0624011	Sterimol/B1: 3.30587	Sterimol/B2: 3.76824	Sterimol/B3: 4.13071
Sterimol/B4: 4.68962	Sterimol/L: 15.9005

Surface and Volume Properties
Accessible surface: 487.748	Positive charged surface: 238.793	Negative charged surface: 248.954	Volume: 232.25
Hydrophobic surface: 198.926	Hydrophilic surface: 288.822

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.